CID 5941698

618075-83-5

Structural Information

Molecular Formula
C28H25FN2O7S
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=C(C=C4)OCC=C)OC)/O)F
InChI
InChI=1S/C28H25FN2O7S/c1-6-11-38-19-10-9-16(13-20(19)36-4)22-21(23(32)17-8-7-14(2)18(29)12-17)24(33)26(34)31(22)28-30-15(3)25(39-28)27(35)37-5/h6-10,12-13,22,32H,1,11H2,2-5H3/b23-21+
InChIKey
NJRIIVNIFATVOK-XTQSDGFTSA-N
Compound name
methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.13666 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.14394 229.4
[M+Na]+ 575.12588 237.2
[M-H]- 551.12938 238.9
[M+NH4]+ 570.17048 235.0
[M+K]+ 591.09982 232.0
[M+H-H2O]+ 535.13392 220.8
[M+HCOO]- 597.13486 240.4
[M+CH3COO]- 611.15051 249.0
[M+Na-2H]- 573.11133 217.6
[M]+ 552.13611 236.8
[M]- 552.13721 236.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.